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The computer processing and interpretation of mass spectral information. II—computation of the degree of isotope labelling in organic compounds

✍ Scribed by Yu. N. Sukharev; Yu. S. Nekrasov

Publisher
John Wiley and Sons
Year
1976
Tongue
English
Weight
209 KB
Volume
11
Category
Article
ISSN
1076-5174

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✦ Synopsis

Abstract

The program ISOMETA which processes the low resulution mass spectra and determines the degree of labelling in the molecular and fragment ions is described. The degree of labelling for any stable isotope (D, 13C, 15N, 18O, etc.) in compounds of known molecular formulae can be estimated. The compound may contain any number of elements and atoms of each element. The mass spectra are processed in terms of peak groups of the molecular and fragment ions which have been identified as having one composition. The program is written in ALGOL, runs on a BESM‐6 computer and requires 6.5K core memory.

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The computer processing and interpretati
The computer processing and interpretation of mass spectral information. V—generation of a table of isotopic spectra of structural fragments
✍ Yu. N. Sukharev; N. S. Molgachova; Yu. S. Nekrasov 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 209 KB

## Abstract A package of dialogue programs intended for generation of isotopic spectra from specified elemental compositions containing any number of elements is described. Structural fragments (super‐elements), once in the table, acquire the status of a separate chemical element. All operations wi